[
  {
    "molid": "mol5439",
    "smiles": "N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1",
        "std_free_energy": -11.990201950073242,
        "relative_population": 0.9993856731524731
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]",
        "std_free_energy": -2.0058975219726562,
        "relative_population": 0.5392374106738882
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc(C[C@H]([NH3+])C(=O)O)cc1",
        "std_free_energy": -1.8393754959106445,
        "relative_population": 0.4565206401590293
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]",
        "std_free_energy": -7.891308307647705,
        "relative_population": 0.9999622673483644
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1ccc(C[C@H](N)C(=O)[O-])cc1",
        "std_free_energy": 2.1523759365081787,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]